{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 778201
• 分子式: C23H23FN4OS
• 平均质量: 422.5183232
• 单一同位素质量: 422.1576606
• SMILES: n1(nc(c(c1)CN(Cc1nccs1)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(Cc1nccs1)C)c1ccccc1C
• InChI: InChI=1S/C23H23FN4OS/c1-16-6-4-5-7-20(16)28-14-18(13-27(2)15-22-25-10-11-30-22)23(26-28)17-8-9-21(29-3)19(24)12-17/h4-12,14H,13,15H2,1-3H3
• InChIKey: ZSVAYUKCVQHVPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7499924
• LogD (pH = 7.4): 4.9069123
• Log P: 4.988421
• 摩尔折射率: 118.5954 cm^3
• 极化性: 46.70007 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.47
• LOG S: -4.48
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6